All Outputs (4)

Shape-Selective Crystallisation of Fluxional Carbon Cages (2018)
Journal Article
Bismillah, A., Sturala, J., Chapin, B., Yufit, D., Hodgkinson, P., & McGonigal, P. (2018). Shape-Selective Crystallisation of Fluxional Carbon Cages. Chemical Science, 9(46), 8631-8636. https://doi.org/10.1039/c8sc04303e

Dynamic covalent rearrangements of fluxional carbon cages, such as bullvalenes and barbaralanes, impart ‘shapeshifting’ molecular properties. Here, a series of five barbaralanes each interconvert dynamically between two constitutional isomers in solu... Read More about Shape-Selective Crystallisation of Fluxional Carbon Cages.

Perspective: Current advances in solid-state NMR spectroscopy (2018)
Journal Article
Ashbrook, S. E., & Hodgkinson, P. (2018). Perspective: Current advances in solid-state NMR spectroscopy. The Journal of Chemical Physics, 149(4), Article 040901. https://doi.org/10.1063/1.5038547

In contrast to the rapid and revolutionary impact of solution-state Nuclear Magnetic Resonance (NMR) on modern chemistry, the field of solid-state NMR has matured more slowly. This reflects the major technical challenges of much reduced spectral reso... Read More about Perspective: Current advances in solid-state NMR spectroscopy.

Proton transfer in guanine–cytosine base pair analogues studied by NMR spectroscopy and PIMD simulations (2018)
Journal Article
Pohl, R., Socha, O., Slavíček, P., Šála, M., Hodgkinson, P., & Dračínský, M. (2018). Proton transfer in guanine–cytosine base pair analogues studied by NMR spectroscopy and PIMD simulations. Faraday Discussions, 212, 331-344. https://doi.org/10.1039/c8fd00070k

It has been hypothesised that proton tunnelling between paired nucleobases significantly enhances the formation of rare tautomeric forms and hence leads to errors in DNA replication. Here, we study nuclear quantum effects (NQEs) using deuterium isoto... Read More about Proton transfer in guanine–cytosine base pair analogues studied by NMR spectroscopy and PIMD simulations.

Improving Confidence in Crystal Structure Solutions Using NMR Crystallography: The Case of β-Piroxicam (2018)
Journal Article
Tatton, A. S., Blade, H., Brown, S. P., Hodgkinson, P., Hughes, L. P., Lill, S. O. N., & Yates, J. R. (2018). Improving Confidence in Crystal Structure Solutions Using NMR Crystallography: The Case of β-Piroxicam. Crystal Growth and Design, 18(6), 3339-3351. https://doi.org/10.1021/acs.cgd.8b00022

NMR crystallographic techniques are used to validate a structure of β-piroxicam determined from powder X-ray diffraction (PXRD) with a relatively poor R-factor. Geometry optimization of PXRD- and single-crystal XRD- derived structures results in conv... Read More about Improving Confidence in Crystal Structure Solutions Using NMR Crystallography: The Case of β-Piroxicam.